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ZINC 12

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ZINC Item

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70096932

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	3.09	-10.01	1	5	0	64	244.25	2	↓ MOL2 SDF SMILES Flexibase

70096933

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	2.94	-9.28	1	5	0	64	244.25	2	↓ MOL2 SDF SMILES Flexibase

70097224

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	3.54	-57.95	3	5	1	72	244.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	3.28	-8.92	2	5	0	70	243.266	2	↓ MOL2 SDF SMILES Flexibase

70097225

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	3.43	-50.97	3	5	1	72	244.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	3.09	-8.71	2	5	0	70	243.266	2	↓ MOL2 SDF SMILES Flexibase

70097422

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.4	-50.79	2	5	1	61	258.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.32	-8.07	1	5	0	56	257.293	3	↓ MOL2 SDF SMILES Flexibase

70097423

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.19	-45.26	2	5	1	61	258.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.07	-9.99	1	5	0	56	257.293	3	↓ MOL2 SDF SMILES Flexibase

70097674

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	6.18	-40.64	2	5	1	61	272.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5.39	-8.05	1	5	0	56	271.32	4	↓ MOL2 SDF SMILES Flexibase

70097675

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	6.41	-41.1	2	5	1	61	272.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5	-9.82	1	5	0	56	271.32	4	↓ MOL2 SDF SMILES Flexibase

70097954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	7.17	-41.64	2	5	1	61	286.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.93	-7.68	1	5	0	56	285.347	5	↓ MOL2 SDF SMILES Flexibase

70097955

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	7.17	-41.66	2	5	1	61	286.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.78	-8.07	1	5	0	56	285.347	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521594
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 521594 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521594&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "521594"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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